6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid

C49H60N2O12 — CID 162841130

IUPAC6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC9(CCCC9)CC7NNC4(C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C49H60N2O12/c1-23-13-25-14-26(43(58)59)15-33(36(25)38(55)35(23)24(2)53)61-44-39(56)41(57)49-17-30-37-28(32(63-49)8-7-31(54)42(49)62-44)5-6-29(37)47(11-12-52)22-60-19-27-16-46-20-45(9-3-4-10-45)18-34(46)50-51-48(30,21-46)40(27)47/h6,13-15,27,30-32,34,39-42,44,50-52,54-57H,3-5,7-12,16-22H2,1-2H3,(H,58,59)
InChIKeyLAVFMRYHBMJWDI-UHFFFAOYSA-N
MW869.02 g/mol
LogP4.50
Rot. Bonds6

About 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid

6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 162841130) has the molecular formula C49H60N2O12 and a molecular weight of 869.02 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
PubChem CID162841130
Molecular FormulaC49H60N2O12
Molecular Weight869.02 g/mol
Exact Mass868.41
IUPAC Name6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC9(CCCC9)CC7NNC4(C8)C65)C(O)C3O)c2c1O
InChIInChI=1S/C49H60N2O12/c1-23-13-25-14-26(43(58)59)15-33(36(25)38(55)35(23)24(2)53)61-44-39(56)41(57)49-17-30-37-28(32(63-49)8-7-31(54)42(49)62-44)5-6-29(37)47(11-12-52)22-60-19-27-16-46-20-45(9-3-4-10-45)18-34(46)50-51-48(30,21-46)40(27)47/h6,13-15,27,30-32,34,39-42,44,50-52,54-57H,3-5,7-12,16-22H2,1-2H3,(H,58,59)
InChIKeyLAVFMRYHBMJWDI-UHFFFAOYSA-N
XLogP4.50
TPSA216.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.02
LogP ≤ 54.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163088697
CID 163088697
6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
CID 162913563
CID 162832581
CID 162832581
6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 163099627
CID 163070390
CID 163070390
CID 162840619
CID 162840619
6-acetyl-5,8-dihydroxy-7-methyl-4-[18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
CID 163000949
CID 163030674
CID 163030674
CID 162829160
CID 162829160
CID 163033387
CID 163033387
CID 162835047
CID 162835047
CID 162833516
CID 162833516

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid (CID 162841130) is 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid is CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC4C(O)CCC5OC4(CC4C6=C5CC=C6C5(CCO)COCC6CC78CC9(CCCC9)CC7NNC4(C8)C65)C(O)C3O)c2c1O.
What is the InChIKey of 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is LAVFMRYHBMJWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N2O12/c1-23-13-25-14-26(43(58)59)15-33(36(25)38(55)35(23)24(2)53)61-44-39(56)41(57)49-17-30-37-28(32(63-49)8-7-31(54)42(49)62-44)5-6-29(37)47(11-12-52)22-60-19-27-16-46-20-45(9-3-4-10-45)18-34(46)50-51-48(30,21-46)40(27)47/h6,13-15,27,30-32,34,39-42,44,50-52,54-57H,3-5,7-12,16-22H2,1-2H3,(H,58,59).
What are the key properties of 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid?
6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 869.02 g/mol, XLogP of 4.50, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 162841130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).